CID 137656560

Chembl4106207

Structural Information

Molecular Formula
C30H42O8
SMILES
CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC(C(=O)C4(C)C)O)C)O)C)C
InChI
InChI=1S/C30H42O8/c1-14(8-16(31)9-15(2)26(37)38)17-10-22(35)30(7)24-18(32)11-21-27(3,4)25(36)20(34)12-28(21,5)23(24)19(33)13-29(17,30)6/h14-15,17-18,20-21,32,34H,8-13H2,1-7H3,(H,37,38)/t14?,15?,17-,18+,20?,21+,28+,29-,30+/m1/s1
InChIKey
IFUHVXQJFIIVGX-DQXAPYKYSA-N
Compound name
6-[(5R,7S,10S,13R,14R,17R)-2,7-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.28796 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.295236 215.8
[M+Na]+ 553.277178 220.7
[M-H]- 529.280684 215.5
[M+NH4]+ 548.321783 232.1
[M+K]+ 569.251118 217.9
[M+H-H2O]+ 513.285220 214.9
[M+HCOO]- 575.286161 215.6
[M+CH3COO]- 589.301811 250.1
[M+Na-2H]- 551.262626 211.1
[M]+ 530.28741142 216.3
[M]- 530.28850858 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.